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Molecule
2-Amino-6-Chloro-4-Nitrophenol
CAS: 6358-09-4 · C6H5ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6358-09-4
- Molecular Formula
- C6H5ClN2O3
- Molecular Mass
- 188.57 g/mol
Identifiers
CAS Registry Number
6358-09-4
SMILES
Nc1cc([N+](=O)[O-])cc(Cl)c1O
InChI Key
TWLMSPNQBKSXOP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClN2O3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H,8H2
Names and Synonyms
- 2-Amino-6-Chloro-4-Nitrophenol Systematic Name
- Phenol, 2-amino-6-chloro-4-nitro- Synonym
- 2-Amino-6-chloro-4-nitrophenol Synonym
- 4-Nitro-6-chloro-2-aminophenol Synonym
- 2-Amino-4-nitro-6-chlorophenol Synonym
- 3-Chloro-2-hydroxy-5-nitroaniline Synonym
- 6-Chloro-4-nitro-2-aminophenol Synonym
- Rodol 9R Base Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.57 g/mol | CAS Common Chemistry |
| 188.567 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TWLMSPNQBKSXOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-6-chloro-4-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.39 Ų | RDKit |
| 84.55 Ų | chempirical lib | |
| LogP | 1.536 | RDKit |
| Molar Refractivity | 44.183600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.9988697 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 188.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClN2O3.
